6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

C107H120BrN15O17S — CID 167538267

About 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 167538267) has the molecular formula C107H120BrN15O17S and a molecular weight of 2000.20 g/mol. Its IUPAC name is 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• PubChem CID: 167538267
• Molecular Formula: C107H120BrN15O17S
• Molecular Weight: 2000.20 g/mol
• Exact Mass: 1997.79
• IUPAC Name: 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)c3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)c3cccnc32)CC1.CC1(C(=O)O)CCC1.O=C1Nc2ccc(Br)c3cccc1c23.O=C1Nc2ccc(Cc3cn(C4CCNCC4)c4ncccc34)c3cccc1c23.O=Cc1c[nH]c2ncccc12.[H][H]
• InChI: InChI=1S/C29H30N4O4.C24H22N4O.C18H23N3O3.C11H6BrNO.C11H21NO5S.C8H6N2O.C6H10O2.H2/c1-29(2,3)37-28(36)32-14-11-17(12-15-32)33-16-22(20-8-5-13-30-26(20)33)25(34)19-9-10-23-24-18(19)6-4-7-21(24)27(35)31-23;29-24-20-4-1-3-18-15(6-7-21(27-24)22(18)20)13-16-14-28(17-8-11-25-12-9-17)23-19(16)5-2-10-26-23;1-18(2,3)24-17(23)20-9-6-14(7-10-20)21-11-13(12-22)15-5-4-8-19-16(15)21;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;11-5-6-4-10-8-7(6)2-1-3-9-8;1-6(5(7)8)3-2-4-6;/h4-10,13,16-17,25,34H,11-12,14-15H2,1-3H3,(H,31,35);1-7,10,14,17,25H,8-9,11-13H2,(H,27,29);4-5,8,11-12,14H,6-7,9-10H2,1-3H3;1-5H,(H,13,14);9H,5-8H2,1-4H3;1-5H,(H,9,10);2-4H2,1H3,(H,7,8);1H
• InChIKey: AVIPGAAUWSYMJS-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 405.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2000.20
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The IUPAC name of 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 167538267) is 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

What is the SMILES notation for 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The canonical SMILES for 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)c3cccnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)c3cccnc32)CC1.CC1(C(=O)O)CCC1.O=C1Nc2ccc(Br)c3cccc1c23.O=C1Nc2ccc(Cc3cn(C4CCNCC4)c4ncccc34)c3cccc1c23.O=Cc1c[nH]c2ncccc12.[H][H].

What is the InChIKey of 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The InChIKey is AVIPGAAUWSYMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4.C24H22N4O.C18H23N3O3.C11H6BrNO.C11H21NO5S.C8H6N2O.C6H10O2.H2/c1-29(2,3)37-28(36)32-14-11-17(12-15-32)33-16-22(20-8-5-13-30-26(20)33)25(34)19-9-10-23-24-18(19)6-4-7-21(24)27(35)31-23;29-24-20-4-1-3-18-15(6-7-21(27-24)22(18)20)13-16-14-28(17-8-11-25-12-9-17)23-19(16)5-2-10-26-23;1-18(2,3)24-17(23)20-9-6-14(7-10-20)21-11-13(12-22)15-5-4-8-19-16(15)21;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;11-5-6-4-10-8-7(6)2-1-3-9-8;1-6(5(7)8)3-2-4-6;/h4-10,13,16-17,25,34H,11-12,14-15H2,1-3H3,(H,31,35);1-7,10,14,17,25H,8-9,11-13H2,(H,27,29);4-5,8,11-12,14H,6-7,9-10H2,1-3H3;1-5H,(H,13,14);9H,5-8H2,1-4H3;1-5H,(H,9,10);2-4H2,1H3,(H,7,8);1H.

What are the key properties of 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?

6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 2000.20 g/mol, XLogP of 20.51, 12 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-benzo[cd]indol-2-one;tert-butyl 4-(3-formylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;1-methylcyclobutane-1-carboxylic acid;molecular hydrogen;6-[(1-piperidin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-benzo[cd]indol-2-one;1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 167538267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).